tert-butyl N-(5-amino-2-fluorophenyl)carbamate

• ChemBase ID: 259419
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: C(=O)(Nc1cc(N)ccc1F)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)OC(C)(C)C
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: FIRABEKBYKPYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2-fluorophenyl)carbamate
• Synonyms: tert-butyl N-(5-amino-2-fluorophenyl)carbamate; (5-AMINO-2-FLUORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 535170-18-4
• MDL Number: MFCD04114549
• PubChem SID: 164315329
• PubChem CID: 10933172

CALCULATED PROPERTIES

• Acid pKa: 11.945431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.193479
• LogD (pH = 7.4): 2.1979141
• Log P: 2.197983
• Molar Refractivity: 61.267 cm^3
• Polarizability: 22.278858 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%; 98%